1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

C23H22ClN5O2 — CID 84973111

IUPAC1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C23H22ClN5O2/c24-17-2-1-15-11-19(26-21(15)13-17)14-29-8-4-16(12-22(29)30)20-3-7-25-23(28-20)27-18-5-9-31-10-6-18/h1-4,7-8,11-13,18,26H,5-6,9-10,14H2,(H,25,27,28)
InChIKeyIXDAYZORLBMSMZ-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.08
Rot. Bonds5

About 1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 84973111) has the molecular formula C23H22ClN5O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
PubChem CID84973111
Molecular FormulaC23H22ClN5O2
Molecular Weight435.92 g/mol
Exact Mass435.15
IUPAC Name1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESO=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1cc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C23H22ClN5O2/c24-17-2-1-15-11-19(26-21(15)13-17)14-29-8-4-16(12-22(29)30)20-3-7-25-23(28-20)27-18-5-9-31-10-6-18/h1-4,7-8,11-13,18,26H,5-6,9-10,14H2,(H,25,27,28)
InChIKeyIXDAYZORLBMSMZ-UHFFFAOYSA-N
XLogP4.08
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (CID 84973111) is 1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1Cc1cc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is IXDAYZORLBMSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2/c24-17-2-1-15-11-19(26-21(15)13-17)14-29-8-4-16(12-22(29)30)20-3-7-25-23(28-20)27-18-5-9-31-10-6-18/h1-4,7-8,11-13,18,26H,5-6,9-10,14H2,(H,25,27,28).
What are the key properties of 1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 435.92 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-1H-indol-2-yl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 84973111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).