2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol

C21H18ClFN6O — CID 19709285

IUPAC2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol
SMILESCC(Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C(O)c1ccccc1
InChIInChI=1S/C21H18ClFN6O/c1-12(19(30)13-5-3-2-4-6-13)27-21-24-10-17-18(29-21)20(26-11-25-17)28-14-7-8-16(23)15(22)9-14/h2-12,19,30H,1H3,(H,24,27,29)(H,25,26,28)
InChIKeySNIJDJJRTOYVRF-UHFFFAOYSA-N
MW424.87 g/mol
LogP4.49
Rot. Bonds6

About 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol

2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol (PubChem CID 19709285) has the molecular formula C21H18ClFN6O and a molecular weight of 424.87 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol
PubChem CID19709285
Molecular FormulaC21H18ClFN6O
Molecular Weight424.87 g/mol
Exact Mass424.12
IUPAC Name2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol
SMILESCC(Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C(O)c1ccccc1
InChIInChI=1S/C21H18ClFN6O/c1-12(19(30)13-5-3-2-4-6-13)27-21-24-10-17-18(29-21)20(26-11-25-17)28-14-7-8-16(23)15(22)9-14/h2-12,19,30H,1H3,(H,24,27,29)(H,25,26,28)
InChIKeySNIJDJJRTOYVRF-UHFFFAOYSA-N
XLogP4.49
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol?
The IUPAC name of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol (CID 19709285) is 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol.
What is the SMILES notation for 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol?
The canonical SMILES for 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol is CC(Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C(O)c1ccccc1.
What is the InChIKey of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol?
The InChIKey is SNIJDJJRTOYVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O/c1-12(19(30)13-5-3-2-4-6-13)27-21-24-10-17-18(29-21)20(26-11-25-17)28-14-7-8-16(23)15(22)9-14/h2-12,19,30H,1H3,(H,24,27,29)(H,25,26,28).
What are the key properties of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol?
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol has a molecular weight of 424.87 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol is sourced from PubChem (CID 19709285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).