(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-fluorohexan-1-ol

C22H28FN5O3 — CID 122585126

IUPAC(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-fluorohexan-1-ol
SMILESCOc1ccc(CNc2nc(N[C@@H](CO)CCC(C)F)c3ncccc3n2)c(OC)c1
InChIInChI=1S/C22H28FN5O3/c1-14(23)6-8-16(13-29)26-21-20-18(5-4-10-24-20)27-22(28-21)25-12-15-7-9-17(30-2)11-19(15)31-3/h4-5,7,9-11,14,16,29H,6,8,12-13H2,1-3H3,(H2,25,26,27,28)/t14?,16-/m1/s1
InChIKeyNMPAUZGHIUIHEB-BZSJEYESSA-N
MW429.50 g/mol
LogP3.57
Rot. Bonds11

About (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-fluorohexan-1-ol

(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-fluorohexan-1-ol (PubChem CID 122585126) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-fluorohexan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-fluorohexan-1-ol
PubChem CID122585126
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-fluorohexan-1-ol
SMILESCOc1ccc(CNc2nc(N[C@@H](CO)CCC(C)F)c3ncccc3n2)c(OC)c1
InChIInChI=1S/C22H28FN5O3/c1-14(23)6-8-16(13-29)26-21-20-18(5-4-10-24-20)27-22(28-21)25-12-15-7-9-17(30-2)11-19(15)31-3/h4-5,7,9-11,14,16,29H,6,8,12-13H2,1-3H3,(H2,25,26,27,28)/t14?,16-/m1/s1
InChIKeyNMPAUZGHIUIHEB-BZSJEYESSA-N
XLogP3.57
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-fluorohexan-1-ol?
The IUPAC name of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-fluorohexan-1-ol (CID 122585126) is (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-fluorohexan-1-ol.
What is the SMILES notation for (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-fluorohexan-1-ol?
The canonical SMILES for (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-fluorohexan-1-ol is COc1ccc(CNc2nc(N[C@@H](CO)CCC(C)F)c3ncccc3n2)c(OC)c1.
What is the InChIKey of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-fluorohexan-1-ol?
The InChIKey is NMPAUZGHIUIHEB-BZSJEYESSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-14(23)6-8-16(13-29)26-21-20-18(5-4-10-24-20)27-22(28-21)25-12-15-7-9-17(30-2)11-19(15)31-3/h4-5,7,9-11,14,16,29H,6,8,12-13H2,1-3H3,(H2,25,26,27,28)/t14?,16-/m1/s1.
What are the key properties of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-fluorohexan-1-ol?
(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-fluorohexan-1-ol has a molecular weight of 429.50 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-fluorohexan-1-ol is sourced from PubChem (CID 122585126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).