(4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C29H39N7O4 — CID 168910326

IUPAC(4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCNCCC[C@H](C)COc1cc(/N=C/c2cc[nH]c(=O)c2N)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C29H39N7O4/c1-18(7-6-13-32-2)17-40-23-15-22(34-16-19-10-14-33-28(39)24(19)30)35-27(36-23)25(31)20-8-5-12-29(26(20)38)11-4-3-9-21(29)37/h10,14-16,18,32H,3-9,11-13,17,30-31H2,1-2H3,(H,33,39)/b25-20-,34-16+/t18-,29+/m0/s1
InChIKeyAUSWZWNRHODNHT-SVZBHIGBSA-N
MW549.68 g/mol
LogP3.06
Rot. Bonds10

About (4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168910326) has the molecular formula C29H39N7O4 and a molecular weight of 549.68 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168910326
Molecular FormulaC29H39N7O4
Molecular Weight549.68 g/mol
Exact Mass549.31
IUPAC Name(4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCNCCC[C@H](C)COc1cc(/N=C/c2cc[nH]c(=O)c2N)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C29H39N7O4/c1-18(7-6-13-32-2)17-40-23-15-22(34-16-19-10-14-33-28(39)24(19)30)35-27(36-23)25(31)20-8-5-12-29(26(20)38)11-4-3-9-21(29)37/h10,14-16,18,32H,3-9,11-13,17,30-31H2,1-2H3,(H,33,39)/b25-20-,34-16+/t18-,29+/m0/s1
InChIKeyAUSWZWNRHODNHT-SVZBHIGBSA-N
XLogP3.06
TPSA178.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168910326) is (4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is CNCCC[C@H](C)COc1cc(/N=C/c2cc[nH]c(=O)c2N)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of (4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is AUSWZWNRHODNHT-SVZBHIGBSA-N. The full InChI is InChI=1S/C29H39N7O4/c1-18(7-6-13-32-2)17-40-23-15-22(34-16-19-10-14-33-28(39)24(19)30)35-27(36-23)25(31)20-8-5-12-29(26(20)38)11-4-3-9-21(29)37/h10,14-16,18,32H,3-9,11-13,17,30-31H2,1-2H3,(H,33,39)/b25-20-,34-16+/t18-,29+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 549.68 g/mol, XLogP of 3.06, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R)-4-[amino-[4-[(E)-(3-amino-2-oxo-1H-pyridin-4-yl)methylideneamino]-6-[(2S)-2-methyl-5-(methylamino)pentoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168910326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).