1-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-3-(diethylamino)propan-2-ol

C20H25BrN6O — CID 5328357

IUPAC1-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-3-(diethylamino)propan-2-ol
SMILESCCN(CC)CC(O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C20H25BrN6O/c1-3-27(4-2)12-16(28)10-22-19-9-17-18(11-23-19)24-13-25-20(17)26-15-7-5-6-14(21)8-15/h5-9,11,13,16,28H,3-4,10,12H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyRNIMVALSZBLGMI-UHFFFAOYSA-N
MW445.37 g/mol
LogP3.65
Rot. Bonds9

About 1-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-3-(diethylamino)propan-2-ol

1-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-3-(diethylamino)propan-2-ol (PubChem CID 5328357) has the molecular formula C20H25BrN6O and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-3-(diethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-3-(diethylamino)propan-2-ol
PubChem CID5328357
Molecular FormulaC20H25BrN6O
Molecular Weight445.37 g/mol
Exact Mass444.13
IUPAC Name1-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-3-(diethylamino)propan-2-ol
SMILESCCN(CC)CC(O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C20H25BrN6O/c1-3-27(4-2)12-16(28)10-22-19-9-17-18(11-23-19)24-13-25-20(17)26-15-7-5-6-14(21)8-15/h5-9,11,13,16,28H,3-4,10,12H2,1-2H3,(H,22,23)(H,24,25,26)
InChIKeyRNIMVALSZBLGMI-UHFFFAOYSA-N
XLogP3.65
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-3-(diethylamino)propan-2-ol?
The IUPAC name of 1-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-3-(diethylamino)propan-2-ol (CID 5328357) is 1-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-3-(diethylamino)propan-2-ol.
What is the SMILES notation for 1-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-3-(diethylamino)propan-2-ol?
The canonical SMILES for 1-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-3-(diethylamino)propan-2-ol is CCN(CC)CC(O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of 1-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-3-(diethylamino)propan-2-ol?
The InChIKey is RNIMVALSZBLGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN6O/c1-3-27(4-2)12-16(28)10-22-19-9-17-18(11-23-19)24-13-25-20(17)26-15-7-5-6-14(21)8-15/h5-9,11,13,16,28H,3-4,10,12H2,1-2H3,(H,22,23)(H,24,25,26).
What are the key properties of 1-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-3-(diethylamino)propan-2-ol?
1-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-3-(diethylamino)propan-2-ol has a molecular weight of 445.37 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-bromoanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-3-(diethylamino)propan-2-ol is sourced from PubChem (CID 5328357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).