N-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

C29H33FN6O2S — CID 163973779

IUPACN-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccccc1Nc1nc(Cc2ccc(N3CCN(C4CC4)CC3)c(F)c2)nc2c1C=CC2)S(C)(=O)=O
InChIInChI=1S/C29H33FN6O2S/c1-34(39(2,37)38)27-9-4-3-7-25(27)32-29-22-6-5-8-24(22)31-28(33-29)19-20-10-13-26(23(30)18-20)36-16-14-35(15-17-36)21-11-12-21/h3-7,9-10,13,18,21H,8,11-12,14-17,19H2,1-2H3,(H,31,32,33)
InChIKeySSHUXQLCKJXLJV-UHFFFAOYSA-N
MW548.69 g/mol
LogP4.20
Rot. Bonds8

About N-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

N-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 163973779) has the molecular formula C29H33FN6O2S and a molecular weight of 548.69 g/mol. Its IUPAC name is N-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
PubChem CID163973779
Molecular FormulaC29H33FN6O2S
Molecular Weight548.69 g/mol
Exact Mass548.24
IUPAC NameN-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccccc1Nc1nc(Cc2ccc(N3CCN(C4CC4)CC3)c(F)c2)nc2c1C=CC2)S(C)(=O)=O
InChIInChI=1S/C29H33FN6O2S/c1-34(39(2,37)38)27-9-4-3-7-25(27)32-29-22-6-5-8-24(22)31-28(33-29)19-20-10-13-26(23(30)18-20)36-16-14-35(15-17-36)21-11-12-21/h3-7,9-10,13,18,21H,8,11-12,14-17,19H2,1-2H3,(H,31,32,33)
InChIKeySSHUXQLCKJXLJV-UHFFFAOYSA-N
XLogP4.20
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 163973779) is N-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is CN(c1ccccc1Nc1nc(Cc2ccc(N3CCN(C4CC4)CC3)c(F)c2)nc2c1C=CC2)S(C)(=O)=O.
What is the InChIKey of N-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The InChIKey is SSHUXQLCKJXLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O2S/c1-34(39(2,37)38)27-9-4-3-7-25(27)32-29-22-6-5-8-24(22)31-28(33-29)19-20-10-13-26(23(30)18-20)36-16-14-35(15-17-36)21-11-12-21/h3-7,9-10,13,18,21H,8,11-12,14-17,19H2,1-2H3,(H,31,32,33).
What are the key properties of N-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
N-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 548.69 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[4-(4-cyclopropylpiperazin-1-yl)-3-fluorophenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 163973779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).