(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6-fluorohexan-1-ol

C22H28FN5O3 — CID 122585020

IUPAC(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6-fluorohexan-1-ol
SMILESCOc1ccc(CNc2nc(N[C@@H](CO)CCCCF)c3ncccc3n2)c(OC)c1
InChIInChI=1S/C22H28FN5O3/c1-30-17-9-8-15(19(12-17)31-2)13-25-22-27-18-7-5-11-24-20(18)21(28-22)26-16(14-29)6-3-4-10-23/h5,7-9,11-12,16,29H,3-4,6,10,13-14H2,1-2H3,(H2,25,26,27,28)/t16-/m1/s1
InChIKeyKZMXPMXOPYYUHD-MRXNPFEDSA-N
MW429.50 g/mol
LogP3.57
Rot. Bonds12

About (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6-fluorohexan-1-ol

(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6-fluorohexan-1-ol (PubChem CID 122585020) 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]-6-fluorohexan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6-fluorohexan-1-ol
PubChem CID122585020
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]-6-fluorohexan-1-ol
SMILESCOc1ccc(CNc2nc(N[C@@H](CO)CCCCF)c3ncccc3n2)c(OC)c1
InChIInChI=1S/C22H28FN5O3/c1-30-17-9-8-15(19(12-17)31-2)13-25-22-27-18-7-5-11-24-20(18)21(28-22)26-16(14-29)6-3-4-10-23/h5,7-9,11-12,16,29H,3-4,6,10,13-14H2,1-2H3,(H2,25,26,27,28)/t16-/m1/s1
InChIKeyKZMXPMXOPYYUHD-MRXNPFEDSA-N
XLogP3.57
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]-6-fluorohexan-1-ol?
The IUPAC name of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6-fluorohexan-1-ol (CID 122585020) is (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6-fluorohexan-1-ol.
What is the SMILES notation for (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6-fluorohexan-1-ol?
The canonical SMILES for (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6-fluorohexan-1-ol is COc1ccc(CNc2nc(N[C@@H](CO)CCCCF)c3ncccc3n2)c(OC)c1.
What is the InChIKey of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6-fluorohexan-1-ol?
The InChIKey is KZMXPMXOPYYUHD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-30-17-9-8-15(19(12-17)31-2)13-25-22-27-18-7-5-11-24-20(18)21(28-22)26-16(14-29)6-3-4-10-23/h5,7-9,11-12,16,29H,3-4,6,10,13-14H2,1-2H3,(H2,25,26,27,28)/t16-/m1/s1.
What are the key properties of (2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6-fluorohexan-1-ol?
(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-6-fluorohexan-1-ol has a molecular weight of 429.50 g/mol, XLogP of 3.57, 12 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]-6-fluorohexan-1-ol is sourced from PubChem (CID 122585020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).