N-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide

C33H56F3N7O — CID 177204204

IUPACN-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide
SMILESCCCCCC(=O)N(CCC)CC1(CNc2nc(/N=C(N)/C(=C\NC(CCC)CCCCC)CC)ncc2C(F)(F)F)CC1
InChIInChI=1S/C33H56F3N7O/c1-6-11-13-16-26(15-8-3)38-21-25(10-5)29(37)41-31-39-22-27(33(34,35)36)30(42-31)40-23-32(18-19-32)24-43(20-9-4)28(44)17-14-12-7-2/h21-22,26,38H,6-20,23-24H2,1-5H3,(H3,37,39,40,41,42)/b25-21-
InChIKeyNLGJKAQZEWIGFW-DAFNUICNSA-N
MW623.85 g/mol
LogP8.13
Rot. Bonds22

About N-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide

N-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide (PubChem CID 177204204) has the molecular formula C33H56F3N7O and a molecular weight of 623.85 g/mol. Its IUPAC name is N-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide.

Molecular Properties

Compound NameN-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide
PubChem CID177204204
Molecular FormulaC33H56F3N7O
Molecular Weight623.85 g/mol
Exact Mass623.45
IUPAC NameN-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide
SMILESCCCCCC(=O)N(CCC)CC1(CNc2nc(/N=C(N)/C(=C\NC(CCC)CCCCC)CC)ncc2C(F)(F)F)CC1
InChIInChI=1S/C33H56F3N7O/c1-6-11-13-16-26(15-8-3)38-21-25(10-5)29(37)41-31-39-22-27(33(34,35)36)30(42-31)40-23-32(18-19-32)24-43(20-9-4)28(44)17-14-12-7-2/h21-22,26,38H,6-20,23-24H2,1-5H3,(H3,37,39,40,41,42)/b25-21-
InChIKeyNLGJKAQZEWIGFW-DAFNUICNSA-N
XLogP8.13
TPSA108.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.85
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide?
The IUPAC name of N-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide (CID 177204204) is N-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide.
What is the SMILES notation for N-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide?
The canonical SMILES for N-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide is CCCCCC(=O)N(CCC)CC1(CNc2nc(/N=C(N)/C(=C\NC(CCC)CCCCC)CC)ncc2C(F)(F)F)CC1.
What is the InChIKey of N-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide?
The InChIKey is NLGJKAQZEWIGFW-DAFNUICNSA-N. The full InChI is InChI=1S/C33H56F3N7O/c1-6-11-13-16-26(15-8-3)38-21-25(10-5)29(37)41-31-39-22-27(33(34,35)36)30(42-31)40-23-32(18-19-32)24-43(20-9-4)28(44)17-14-12-7-2/h21-22,26,38H,6-20,23-24H2,1-5H3,(H3,37,39,40,41,42)/b25-21-.
What are the key properties of N-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide?
N-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide has a molecular weight of 623.85 g/mol, XLogP of 8.13, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[[2-[(Z)-[(2Z)-1-amino-2-[(nonan-4-ylamino)methylidene]butylidene]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cyclopropyl]methyl]-N-propylhexanamide is sourced from PubChem (CID 177204204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).