7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C27H28ClN7O4 — CID 137179309

IUPAC7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N1CCc2nc[nH]c(=O)c2CC1
InChIInChI=1S/C27H28ClN7O4/c28-21-12-29-27(32-18-5-9-39-10-6-18)33-24(21)16-1-2-17-13-35(26(38)20(17)11-16)14-23(36)34-7-3-19-22(4-8-34)30-15-31-25(19)37/h1-2,11-12,15,18H,3-10,13-14H2,(H,29,32,33)(H,30,31,37)
InChIKeyZTQLFCOGNWPAJM-UHFFFAOYSA-N
MW550.02 g/mol
LogP2.05
Rot. Bonds5

About 7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 137179309) has the molecular formula C27H28ClN7O4 and a molecular weight of 550.02 g/mol. Its IUPAC name is 7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID137179309
Molecular FormulaC27H28ClN7O4
Molecular Weight550.02 g/mol
Exact Mass549.19
IUPAC Name7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N1CCc2nc[nH]c(=O)c2CC1
InChIInChI=1S/C27H28ClN7O4/c28-21-12-29-27(32-18-5-9-39-10-6-18)33-24(21)16-1-2-17-13-35(26(38)20(17)11-16)14-23(36)34-7-3-19-22(4-8-34)30-15-31-25(19)37/h1-2,11-12,15,18H,3-10,13-14H2,(H,29,32,33)(H,30,31,37)
InChIKeyZTQLFCOGNWPAJM-UHFFFAOYSA-N
XLogP2.05
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.02
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 137179309) is 7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N1CCc2nc[nH]c(=O)c2CC1.
What is the InChIKey of 7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is ZTQLFCOGNWPAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O4/c28-21-12-29-27(32-18-5-9-39-10-6-18)33-24(21)16-1-2-17-13-35(26(38)20(17)11-16)14-23(36)34-7-3-19-22(4-8-34)30-15-31-25(19)37/h1-2,11-12,15,18H,3-10,13-14H2,(H,29,32,33)(H,30,31,37).
What are the key properties of 7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 550.02 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 137179309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).