(4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C29H39N5O4 — CID 172612529

IUPAC(4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC=C[C@H](Oc1nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)nc2c1CNC21CCOC1)[C@@H]1CCCN1C
InChIInChI=1S/C29H39N5O4/c1-3-21(20-9-7-14-34(20)2)38-27-19-16-31-29(13-15-37-17-29)24(19)32-26(33-27)23(30)18-8-6-12-28(25(18)36)11-5-4-10-22(28)35/h3,20-21,31H,1,4-17,30H2,2H3/b23-18-/t20-,21-,28+,29?/m0/s1
InChIKeyYHFOXWTYAMXMME-ORENSDFRSA-N
MW521.66 g/mol
LogP2.78
Rot. Bonds5

About (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 172612529) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID172612529
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Name(4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC=C[C@H](Oc1nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)nc2c1CNC21CCOC1)[C@@H]1CCCN1C
InChIInChI=1S/C29H39N5O4/c1-3-21(20-9-7-14-34(20)2)38-27-19-16-31-29(13-15-37-17-29)24(19)32-26(33-27)23(30)18-8-6-12-28(25(18)36)11-5-4-10-22(28)35/h3,20-21,31H,1,4-17,30H2,2H3/b23-18-/t20-,21-,28+,29?/m0/s1
InChIKeyYHFOXWTYAMXMME-ORENSDFRSA-N
XLogP2.78
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3S)-oxolan-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174070805
(6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolidin-1-ylpyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174071089
(7S)-3-[4-chloro-5-methoxy-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168909687
(4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910775
(6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,3-oxazol-2-ylamino)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174073456
tert-butyl N-[1-[2-[amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 174071086
2-[(6S)-7-amino-1,4-dioxadispiro[4.0.56.45]pentadec-7-ene-8-carbonyl]-7-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-9-(2-oxabicyclo[2.1.1]hexan-4-yl)purin-8-one
CID 172612587
[[4-[(Z)-1-amino-3-phenyliminoprop-1-enyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]-[(6S)-11-oxo-5-oxoniospiro[5.5]undec-4-en-4-yl]methylidene]azanium
CID 168910735
(7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-(pyrimidin-4-ylamino)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168909569
(4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
CID 174071412
(6S,10Z)-10-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-1-thiaspiro[5.5]undecane-5,11-dione
CID 172612270
(4S)-2,2'-diamino-1'-[5-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-6-oxo-8-[(3R)-oxolan-3-yl]-7H-pteridine-2-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-3-carbonitrile
CID 172612595

Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 172612529) is (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is C=C[C@H](Oc1nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)nc2c1CNC21CCOC1)[C@@H]1CCCN1C.
What is the InChIKey of (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is YHFOXWTYAMXMME-ORENSDFRSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-3-21(20-9-7-14-34(20)2)38-27-19-16-31-29(13-15-37-17-29)24(19)32-26(33-27)23(30)18-8-6-12-28(25(18)36)11-5-4-10-22(28)35/h3,20-21,31H,1,4-17,30H2,2H3/b23-18-/t20-,21-,28+,29?/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 521.66 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]spiro[5,6-dihydropyrrolo[3,4-d]pyrimidine-7,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 172612529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).