8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[6-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one

C22H29N7O3 — CID 58167120

IUPAC8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[6-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one
SMILESCC1(O)CN(c2cc(Nc3cc4ccn(CCO)c(=O)c4c(NC(C)(C)C)n3)ncn2)C1
InChIInChI=1S/C22H29N7O3/c1-21(2,3)27-19-18-14(5-6-28(7-8-30)20(18)31)9-16(26-19)25-15-10-17(24-13-23-15)29-11-22(4,32)12-29/h5-6,9-10,13,30,32H,7-8,11-12H2,1-4H3,(H2,23,24,25,26,27)
InChIKeyAQHFQPNRXIPMSH-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.70
Rot. Bonds6

About 8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[6-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one

8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[6-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one (PubChem CID 58167120) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[6-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[6-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one
PubChem CID58167120
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[6-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one
SMILESCC1(O)CN(c2cc(Nc3cc4ccn(CCO)c(=O)c4c(NC(C)(C)C)n3)ncn2)C1
InChIInChI=1S/C22H29N7O3/c1-21(2,3)27-19-18-14(5-6-28(7-8-30)20(18)31)9-16(26-19)25-15-10-17(24-13-23-15)29-11-22(4,32)12-29/h5-6,9-10,13,30,32H,7-8,11-12H2,1-4H3,(H2,23,24,25,26,27)
InChIKeyAQHFQPNRXIPMSH-UHFFFAOYSA-N
XLogP1.70
TPSA128.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[6-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one?
The IUPAC name of 8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[6-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one (CID 58167120) is 8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[6-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[6-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one?
The canonical SMILES for 8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[6-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one is CC1(O)CN(c2cc(Nc3cc4ccn(CCO)c(=O)c4c(NC(C)(C)C)n3)ncn2)C1.
What is the InChIKey of 8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[6-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one?
The InChIKey is AQHFQPNRXIPMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-21(2,3)27-19-18-14(5-6-28(7-8-30)20(18)31)9-16(26-19)25-15-10-17(24-13-23-15)29-11-22(4,32)12-29/h5-6,9-10,13,30,32H,7-8,11-12H2,1-4H3,(H2,23,24,25,26,27).
What are the key properties of 8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[6-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one?
8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[6-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one has a molecular weight of 439.52 g/mol, XLogP of 1.70, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(tert-butylamino)-2-(2-hydroxyethyl)-6-[[6-(3-hydroxy-3-methylazetidin-1-yl)pyrimidin-4-yl]amino]-2,7-naphthyridin-1-one is sourced from PubChem (CID 58167120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).