(4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C27H41N5O3 — CID 168910563

IUPAC(4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCNCCC[C@H](C)COc1cc([C@H]2CCNC2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C27H41N5O3/c1-18(7-6-13-29-2)17-35-23-15-21(19-10-14-30-16-19)31-26(32-23)24(28)20-8-5-12-27(25(20)34)11-4-3-9-22(27)33/h15,18-19,29-30H,3-14,16-17,28H2,1-2H3/b24-20-/t18-,19-,27+/m0/s1
InChIKeyAMDPOHNUAUTQSZ-AUWSIKTQSA-N
MW483.66 g/mol
LogP3.12
Rot. Bonds9

About (4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168910563) has the molecular formula C27H41N5O3 and a molecular weight of 483.66 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168910563
Molecular FormulaC27H41N5O3
Molecular Weight483.66 g/mol
Exact Mass483.32
IUPAC Name(4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCNCCC[C@H](C)COc1cc([C@H]2CCNC2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C27H41N5O3/c1-18(7-6-13-29-2)17-35-23-15-21(19-10-14-30-16-19)31-26(32-23)24(28)20-8-5-12-27(25(20)34)11-4-3-9-22(27)33/h15,18-19,29-30H,3-14,16-17,28H2,1-2H3/b24-20-/t18-,19-,27+/m0/s1
InChIKeyAMDPOHNUAUTQSZ-AUWSIKTQSA-N
XLogP3.12
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168910563) is (4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is CNCCC[C@H](C)COc1cc([C@H]2CCNC2)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of (4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is AMDPOHNUAUTQSZ-AUWSIKTQSA-N. The full InChI is InChI=1S/C27H41N5O3/c1-18(7-6-13-29-2)17-35-23-15-21(19-10-14-30-16-19)31-26(32-23)24(28)20-8-5-12-27(25(20)34)11-4-3-9-22(27)33/h15,18-19,29-30H,3-14,16-17,28H2,1-2H3/b24-20-/t18-,19-,27+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 483.66 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R)-4-[amino-[4-[(2S)-2-methyl-5-(methylamino)pentoxy]-6-[(3S)-pyrrolidin-3-yl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168910563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).