6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine

C25H32ClF2N9 — CID 169052160

IUPAC6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine
SMILESCCN(CC)c1ncc(-c2c(F)cc(N3CCN(C(C)C)CC3)c(Nc3ncnc(Cl)c3N)c2F)cn1
InChIInChI=1S/C25H32ClF2N9/c1-5-35(6-2)25-30-12-16(13-31-25)19-17(27)11-18(37-9-7-36(8-10-37)15(3)4)22(20(19)28)34-24-21(29)23(26)32-14-33-24/h11-15H,5-10,29H2,1-4H3,(H,32,33,34)
InChIKeyQRVYGOJWTPYZRU-UHFFFAOYSA-N
MW532.04 g/mol
LogP4.57
Rot. Bonds8

About 6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine

6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine (PubChem CID 169052160) has the molecular formula C25H32ClF2N9 and a molecular weight of 532.04 g/mol. Its IUPAC name is 6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine
PubChem CID169052160
Molecular FormulaC25H32ClF2N9
Molecular Weight532.04 g/mol
Exact Mass531.24
IUPAC Name6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine
SMILESCCN(CC)c1ncc(-c2c(F)cc(N3CCN(C(C)C)CC3)c(Nc3ncnc(Cl)c3N)c2F)cn1
InChIInChI=1S/C25H32ClF2N9/c1-5-35(6-2)25-30-12-16(13-31-25)19-17(27)11-18(37-9-7-36(8-10-37)15(3)4)22(20(19)28)34-24-21(29)23(26)32-14-33-24/h11-15H,5-10,29H2,1-4H3,(H,32,33,34)
InChIKeyQRVYGOJWTPYZRU-UHFFFAOYSA-N
XLogP4.57
TPSA99.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine (CID 169052160) is 6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine is CCN(CC)c1ncc(-c2c(F)cc(N3CCN(C(C)C)CC3)c(Nc3ncnc(Cl)c3N)c2F)cn1.
What is the InChIKey of 6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine?
The InChIKey is QRVYGOJWTPYZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF2N9/c1-5-35(6-2)25-30-12-16(13-31-25)19-17(27)11-18(37-9-7-36(8-10-37)15(3)4)22(20(19)28)34-24-21(29)23(26)32-14-33-24/h11-15H,5-10,29H2,1-4H3,(H,32,33,34).
What are the key properties of 6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine?
6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine has a molecular weight of 532.04 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[3-[2-(diethylamino)pyrimidin-5-yl]-2,4-difluoro-6-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 169052160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).