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

C22H25ClFN7O — CID 18946152

IUPAC1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]piperidin-4-ol
SMILESOC1CCN(C2CCN(c3ncc4ncnc(Nc5ccc(F)c(Cl)c5)c4n3)CC2)CC1
InChIInChI=1S/C22H25ClFN7O/c23-17-11-14(1-2-18(17)24)28-21-20-19(26-13-27-21)12-25-22(29-20)31-7-3-15(4-8-31)30-9-5-16(32)6-10-30/h1-2,11-13,15-16,32H,3-10H2,(H,26,27,28)
InChIKeyNXQSVDQWLAQRPN-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.38
Rot. Bonds4

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

1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]piperidin-4-ol (PubChem CID 18946152) has the molecular formula C22H25ClFN7O and a molecular weight of 457.94 g/mol. Its IUPAC name is 1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]piperidin-4-ol
PubChem CID18946152
Molecular FormulaC22H25ClFN7O
Molecular Weight457.94 g/mol
Exact Mass457.18
IUPAC Name1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]piperidin-4-ol
SMILESOC1CCN(C2CCN(c3ncc4ncnc(Nc5ccc(F)c(Cl)c5)c4n3)CC2)CC1
InChIInChI=1S/C22H25ClFN7O/c23-17-11-14(1-2-18(17)24)28-21-20-19(26-13-27-21)12-25-22(29-20)31-7-3-15(4-8-31)30-9-5-16(32)6-10-30/h1-2,11-13,15-16,32H,3-10H2,(H,26,27,28)
InChIKeyNXQSVDQWLAQRPN-UHFFFAOYSA-N
XLogP3.38
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]piperidin-4-ol (CID 18946152) is 1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]piperidin-4-ol is OC1CCN(C2CCN(c3ncc4ncnc(Nc5ccc(F)c(Cl)c5)c4n3)CC2)CC1.
What is the InChIKey of 1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]piperidin-4-ol?
The InChIKey is NXQSVDQWLAQRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN7O/c23-17-11-14(1-2-18(17)24)28-21-20-19(26-13-27-21)12-25-22(29-20)31-7-3-15(4-8-31)30-9-5-16(32)6-10-30/h1-2,11-13,15-16,32H,3-10H2,(H,26,27,28).
What are the key properties of 1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]piperidin-4-ol?
1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]piperidin-4-ol has a molecular weight of 457.94 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 18946152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).